Digital computation of the weighted-type fractional Fourier transform

The paper reveals the time-frequency symmetric property of the weighted-type fractional Fourier transform (WFRFT) by investigating the original definition of the WFRFT, and proposes a discrete algorithm of the WFRFT based on the weighted discrete Fourier transform (WDFT) algorithm with constraint conditions of the definition of the WFRFT and time-domain sampling. When the WDFT is considered in digital computation of the WFRFT, the Fourier transform in the definition of the WFRFT should be defined in frequency (Hz) but not angular frequency (rad/s). The sampling period Δt and sampling duration T should satisfy Δt = T/N = 1/N(1/2) when N-point DFT is utilized. Since Hermite-Gaussian functions are the best known eigenfunctions of the fractional Fourier transform (FRFT), digital computation based on eigendecomposition is also carried out as the additional verification and validation for the WFRFT calculation.     

Truly Concomitant and Independently Expressed Short‐ and Long‐Term Plasticity in a Bi2O2Se‐Based Three‐Terminal Memristor

Concomitance of diverse synaptic plasticity across different timescales produces complex cognitive processes. To achieve comparable cognitive complexity in memristive neuromorphic systems, devices that are capable of emulating short‐term (STP) and long‐term plasticity (LTP) concomitantly are essential. In existing memristors, however, STP and LTP can only be induced selectively because of the inability to be decoupled using different loci and mechanisms. In this work, the first demonstration of truly concomitant STP and LTP is reported in a three‐terminal memristor that uses independent physical phenomena to represent each form of plasticity. The emerging layered material Bi₂O₂Se is used for memristors for the first time, opening up the prospects for ultrathin, high‐speed, and low‐power neuromorphic devices. The concerted action of STP and LTP allows full‐range modulation of the transient synaptic efficacy, from depression to facilitation, by stimulus frequency or intensity, providing a versatile device platform for neuromorphic function implementation. A heuristic recurrent neural circuitry model is developed to simulate the intricate “sleep–wake cycle autoregulation” process, in which the concomitance of STP and LTP is posited as a key factor in enabling this neural homeostasis. This work sheds new light on the development of generic memristor platforms for highly dynamic neuromorphic computing.     

Effect of V doping concentration on the electronic structure,optical and photocatalytic properties of nano-sized V-doped anatase TiO2

V-doped TiO₂ with V/Ti ratio of 1–5% has been synthesized by hydrothermal method and then characterized by XRD, TEM, BET specific surface area, XPS and UV–vis. absorption spectra. The photocatalytic activity of the as-synthesized samples was investigated by the degradation of methylene blue in aqueous solution under visible light irradiation. Density functional theory (DFT) based calculations were performed to investigate the mechanism of band gap narrowing, the shift of light absorption edge, the location of V in the TiO₂ lattice and the variation in electronic and optical properties of TiO₂ with the increase of V doping concentration. Irrespective of the V doping concentration, TEM images indicate that all the doped samples were composed of equiaxed spherical anatase TiO₂ particles with good crystallinity and uniform particle size distribution. Both the experimental results from XPS survey and the theoretical calculation argue that the doped V replaces the lattice Ti and form substitutional impurity. The visible light absorption can be optimized by adjusting the V doping concentration. Among the doped samples with different V doping concentrations, the sample with V/Ti ratio of 2% depicts better visible light photocatalytic activity due to the enhanced visible light absorption and improved separation of electron–hole pairs.     

Collaborative Design of Hollow Nanocubes,In Situ Cross‐Linked Binder,and Amorphous Void@SiOx@C as a Three‐Pronged Strategy for Ultrastable Lithium Storage

Although silicon‐based materials are ideal candidate anodes for high energy density lithium‐ion batteries, the large volumetric expansion seriously damages the integrity of the electrodes and impedes commercial processes. Reasonable electrode design based on adjustable structures of silicon and strong binders prepared by a facile method is still a great challenge. Herein, a three‐pronged collaborative strategy via hollow nanocubes, amorphous Void@SiO_x@C, and in situ cross‐linked polyacrylic acid and d ‐sorbitol 3D network binder (c‐PAA‐DS) is adopted to maintain structural/electrode integrality and stability. The all‐integrated c‐PAA‐DS/Void@SiO_x@C electrode delivers excellent mechanical property, which is attributed to ductility of the c‐PAA‐DS binder and high adhesion energy between Void@SiO_x@C and c‐PAA‐DS calculated by density functional theory. Benefiting from the synergistic effect of accommodation of the hollow structure, protection of outer carbon shell, amorphous Void@SiO_x@C, and strong adhesive c‐PAA‐DS binder, c‐PAA‐DS/Void@SiO_x@C shows excellent electrochemical performance. Long cycling stability with a reversible capacity of 696 mAh g^?1 is obtained, as well as tiny capacity decay after 500 cycles at 0.5 A g^?1 and high‐rate performance. The prelithiated Void@SiO_x@C||LiNi_0.5Co_0.2Mn_0.3O₂ (NCM523) full cell is also assembled and shows a reversible capacity of 157 mAh g^?1 at 0.5 C, delivering an excellent capacity retention of 94% after 160 cycles.     

3-卤代吲唑水助质子转移反应机理的理论研究(英文)

在密度泛函B3LYP/6-311G**理论水平上,对气相和水相中3-卤代吲唑瓦变异构体进行几何构型伞自由度优化,获得它们在气相和水相中的几何结构和电子结构,PCM反应场溶剂模型用于水相计算.结果显示在气相和水相中,3.卤代吲唑的N1-H形式比N2-H形式稳定.探讨了不同的3-取代基团和溶剂化效应对互变异构体的几何结构,能量,电荷分布以及互变异构反应活化能的影响等.进一步研究了3-卤代吲唑水催化质子迁移的反应机理,提出了平面五元环的过渡态结构.     

A Multistage In Silico Study of Natural Potential Inhibitors Targeting SARS-CoV-2 Main Protease

Among a group of 310 natural antiviral natural metabolites, our team identified three compounds as the most potent natural inhibitors against the SARS-CoV-2 main protease (PDB ID: 5R84), M^pro. The identified compounds are sattazolin and caprolactin A and B. A validated multistage in silico study was conducted using several techniques. First, the molecular structures of the selected metabolites were compared with that of GWS, the co-crystallized ligand of M^pro, in a structural similarity study. The aim of this study was to determine the thirty most similar metabolites (10%) that may bind to the M^pro similar to GWS. Then, molecular docking against M^pro and pharmacophore studies led to the choice of five metabolites that exhibited good binding modes against the M^pro and good fit values against the generated pharmacophore model. Among them, three metabolites were chosen according to ADMET studies. The most promising M^pro inhibitor was determined by toxicity and DFT studies to be caprolactin A (292). Finally, molecular dynamics (MD) simulation studies were performed for caprolactin A to confirm the obtained results and understand the thermodynamic characteristics of the binding. It is hoped that the accomplished results could represent a positive step in the battle against COVID-19 through further in vitro and in vivo studies on the selected compounds.     

Assessment of the Influence of the Selected Range of Visible Light Radiation on the Durability of the Gel with Ascorbic Acid and Its Derivative

(1) Background: Depending on the type of hydrophilic polymer used, different types of hydrogels may be chemically stable or may degrade and eventually disintegrate, or dissolve upon exposure to sunlight. Many over-the-counter medications are now stored with a limited control of temperature, humidity and lighting. Therefore, in this study, the photostability of a gel made of cross-linked polyacrylic acid (PA), methylcellulose (MC) and aristoflex (AV) was assessed, and the interaction between the polymers used and ascorbic acid and its ethylated derivative was investigated. (2) Methods: The samples were continuously irradiated at constant temperature for six hours. The stability of the substance incorporated into the gels was assessed using a UV-Vis spectrophotometer. FTIR-ATR infrared spectroscopy was used to measure changes during the exposure. (3) Results: Ascorbic acid completely decomposed between the first and second hours of illumination in all samples. The exception is the preparation based on polyacrylic acid with glycerol, in which the decomposition of ascorbic acid slowed down significantly. After six hours of irradiation, the ethylated ascorbic acid derivative decomposed in about 5% for the polyacrylic acid-based gels and aristoflex, and in the methylcellulose gel it decomposed to about 2%. In the case of ascorbic acid, the most stable formulation was a gel based on polyacrylic acid and polyacrylic acid with glycerol, and in the case of the ethyl derivative, a gel based on methylcellulose. (4) Conclusions: The experiment showed significant differences in the decomposition rate of both compounds, resulting from their photostability and the polymer used in the hydrogel.     

基于增量DFT 的相似时序检索算法

首先提出一种在时域上计算时序数据扩展距离的新算法,该算法时间复杂度为O(n×m),能够解决时序数据在Y轴上的漂移和伸缩后仍然保留相似性的问题;然后提出一种在频域上计算时序数据扩展距离和在长时序中搜索相似子序列的新算法,该算法时间复杂度仅为O(n×fc),效率很高,便于在线实现,而且同样能够适应时序数据扩展距离的定义;最后给出时序数据和线性加权时序数据的增量式DFT算法,可以对长时序的各个窗口进行增量式的降维,将传统的O(n×m×fc)工作改进成O(n×fc).     

一种基于相位变换的布匹疵点检测方法

为了实现布匹瑕疵检测的准确性和实时性要求,通过对纹理结构的分析,针对织物表面的疵点检测,提出了一种简单快速有效的方法.该方法首先采取中值滤波,并利用离散傅里叶变换(DFT)对布匹采取单相位的变换方法,去掉图像中任意大小尺度的规则性纹理,从而只剩下那些被看成是疵点的不规则部分.然后再利用标准的统计方法,根据实验所得的阈值,最后进行反变换给出疵点信息.该方法易于代码实现,并有很高的运行效率,可满足实时性要求.不同对象之间只需要根据几次实验,得出相对合适的阈值,就可以提高算法的检测精度.     

边缘氢化石墨烯片层结构和光谱性质的密度泛函理论研究

以并3-6苯环为氢化石墨烯片层模型,采用量子化学密度泛函理论方法(DFT)在B3LYP/6-31G(d,p)水平上进行了几何结构全优化,讨论了分子结构、能量、前线分子轨道等性质的变化规律。在得到化合物基态稳定构型的基础上,运用含时密度泛函理论(TD-DFT)计算了电子吸收光谱的性质。计算结果显示边缘氢化石墨烯片层均为平面结构,线型扶手椅型结构能量最低,结构最稳定。随着石墨烯片层环数的增加HOMO轨道能量增加,LUMO轨道能量降低,能隙能量降低,最大吸收波长明显红移。